Development of EEM based silicon–water and silica–water wall potentials for non-reactive molecular dynamics simulations

Kim, J Junghan; Iype, Eldhose; Frijns, Ajh Arjan; Nedea, SV Silvia; Steenhoven, A.A. van

doi:10.1016/j.jcp.2014.02.046

Cited by 3 publications

(3 citation statements)

References 41 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Firstly, the diffusion coefficient was calculated based on the equation by Chapman and Cowling ( 1970 ): where is the number density, is diameter of the molecule, and is its mass. The molecular diameter of a water molecule is nm and its mass g/mol, resulting in a diffusion coefficient m 2 /s.…”

Section: Resultsmentioning

confidence: 99%

Molecular simulation of water vapor outgassing from silica nanopores

Kim

Frijns

Nedea

et al. 2015

Microfluid Nanofluid

Self Cite

View full text Add to dashboard Cite

The outgassing problem is solved numerically by molecular dynamics. A slit-shaped nanopore consisting of cavity and channel is built with an implicit tabulated wall potential that describes the water–silicon/silica interaction. A flexible three-point water model is used for the simulation. The effects of varying the system temperature, outlet pressure, geometry, and materials of the nanopore on the outgassing rate are investigated. The results show that the temperature plays an important role in the outgassing rate, while the effect of the outlet pressure is negligible as long as it is in the high to medium vacuum range. The geometry of the channel also has an influence on the outgassing rate, but not as much as the surface material. Three different types of silica materials are tested: silicon, silica-cristobalite (hydrophilic material), and silica-quartz (super hydrophilic material). The fastest outgassing rate is found for a silicon nanopore. It is also found that a thin water film is formed on the surface of the silica-quartz nanopore. This material shows hardly any outgassing of water.

show abstract

Section: Resultsmentioning

confidence: 99%

Molecular simulation of water vapor outgassing from silica nanopores

Kim

Frijns

Nedea

et al. 2015

Microfluid Nanofluid

Self Cite

View full text Add to dashboard Cite

show abstract

“…In nonreactive MD simulations, the inter‐ and intramolecular interactions are defined by the selected force field (such as AMBER, CHARMM, and GROMOS). [ 30 ] These force fields typically comprise terms like bond length potential, bond angle potential, dihedral angle potential, van der Waals potential, and electrostatic potential. However, these simulations do not allow for the breaking and forming of bonds; hence, they are incapable of simulating the progression of chemical reactions.…”

Section: Calculation Methodsmentioning

confidence: 99%

Molecular dynamics simulation research on the interaction between plasma and living organisms: A comprehensive review

Li,

Tan,

Liu

et al. 2023

Plasma Processes & Polymers

View full text Add to dashboard Cite

In recent years, plasma biomedicine has developed into a new interdisciplinary subject. The interaction between plasma and organisms involves three aspects: “gas–liquid–living organisms.” Molecular dynamics (MD) simulation can simulate the interaction process between plasma and biological tissue with high temporal and spatial resolution. This article reviews the research on plasma biomedicine based on MD simulation and systematically summarizes the progress of MD simulation research on the interaction between plasma and water layer, cell membrane, intracellular substances, extracellular environment, and viruses. These simulations offer a unique opportunity to gain insights into the microscopic mechanisms of these interactions. This article also further looks forward to the opportunities and challenges of MD simulation research.

show abstract

“…Therefore, we tested several available ReaxFF on their ability to predict relevant material characteristics for our study. ReaxFF is widely used in studying chemical activities at a molecular level [18,26], including many Si/SiO 2 systems [19,20,[27][28][29][30][31][32][33][34][35].…”

Section: Reactive Force Field Molecular Dynamicsmentioning

confidence: 99%

Thermal Boundary Characteristics of Homo-/Heterogeneous Interfaces

et al. 2019

View full text Add to dashboard Cite

The interface of two solids in contact introduces a thermal boundary resistance (TBR), which is challenging to measure from experiments. Besides, if the interface is reactive, it can form an intermediate recrystallized or amorphous region, and extra influencing phenomena are introduced. Reactive force field Molecular Dynamics (ReaxFF MD) is used to study these interfacial phenomena at the (non-)reactive interface. The non-reactive interfaces are compared using a phenomenological theory (PT), predicting the temperature discontinuity at the interface. By connecting ReaxFF MD and PT we confirm a continuous temperature profile for the homogeneous non-reactive interface and a temperature jump in case of the heterogeneous non-reactive interface. ReaxFF MD is further used to understand the effect of chemical activity of two solids in contact. The selected Si/SiO 2 materials showed that the TBR of the reacted interface is two times larger than the non-reactive, going from 1 . 65 × 10 - 9 to 3 . 38 × 10 - 9 m 2 K/W. This is linked to the formation of an intermediate amorphous layer induced by heating, which remains stable when the system is cooled again. This provides the possibility to design multi-layered structures with a desired TBR.

show abstract

Development of EEM based silicon–water and silica–water wall potentials for non-reactive molecular dynamics simulations

Cited by 3 publications

References 41 publications

Molecular simulation of water vapor outgassing from silica nanopores

Molecular simulation of water vapor outgassing from silica nanopores

Molecular dynamics simulation research on the interaction between plasma and living organisms: A comprehensive review

Thermal Boundary Characteristics of Homo-/Heterogeneous Interfaces

Contact Info

Product

Resources

About